1,2-benzoxazin-4-one

C8H5NO2 — CID 22019877

IUPAC1,2-benzoxazin-4-one
SMILESO=c1cnoc2ccccc12
InChIInChI=1S/C8H5NO2/c10-7-5-9-11-8-4-2-1-3-6(7)8/h1-5H
InChIKeyHTWMTDKMOSSPMU-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.19
Rot. Bonds

About 1,2-benzoxazin-4-one

1,2-benzoxazin-4-one (PubChem CID 22019877) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is 1,2-benzoxazin-4-one.

Molecular Properties

Compound Name1,2-benzoxazin-4-one
PubChem CID22019877
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name1,2-benzoxazin-4-one
SMILESO=c1cnoc2ccccc12
InChIInChI=1S/C8H5NO2/c10-7-5-9-11-8-4-2-1-3-6(7)8/h1-5H
InChIKeyHTWMTDKMOSSPMU-UHFFFAOYSA-N
XLogP1.19
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazin-4-one?
The IUPAC name of 1,2-benzoxazin-4-one (CID 22019877) is 1,2-benzoxazin-4-one.
What is the SMILES notation for 1,2-benzoxazin-4-one?
The canonical SMILES for 1,2-benzoxazin-4-one is O=c1cnoc2ccccc12.
What is the InChIKey of 1,2-benzoxazin-4-one?
The InChIKey is HTWMTDKMOSSPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c10-7-5-9-11-8-4-2-1-3-6(7)8/h1-5H.
What are the key properties of 1,2-benzoxazin-4-one?
1,2-benzoxazin-4-one has a molecular weight of 147.13 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazin-4-one is sourced from PubChem (CID 22019877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).